GENERAL INFO

Title: 000019009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 N 1 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1167.33520949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8615 4.2779 -1.5859 4.6431

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1240 -115.9246 -148.3392 -1.8286 7.7226 3.8227

JOB |

Energies

Energy Value Units
SCF Done: -1167.33517039 Eh
Zero-point correction 0.385815 Eh
Thermal correction to Energy 0.410394 Eh
Thermal correction to Enthalpy 0.411338 Eh
Thermal correction to Gibbs Free Energy 0.331372 Eh
Sum of electronic and zero-point Energies -1166.949355 Eh
Sum of electronic and thermal Energies -1166.924776 Eh
Sum of electronic and thermal Enthalpies -1166.923832 Eh
Sum of electronic and thermal Free Energies -1167.003799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9444 -4.3434 1.2462 4.6163

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.0742 -115.9445 -148.4217 5.0114 -4.9118 5.1252

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